N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide

C30H36N4O4S — CID 118465401

IUPACN-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
SMILESCOC1CCC(NC(=O)c2ccc(CN3CCCC3=O)c(Oc3ccc(-c4nnc(C(C)C)s4)cc3)c2)CC1
InChIInChI=1S/C30H36N4O4S/c1-19(2)29-32-33-30(39-29)20-8-12-25(13-9-20)38-26-17-21(6-7-22(26)18-34-16-4-5-27(34)35)28(36)31-23-10-14-24(37-3)15-11-23/h6-9,12-13,17,19,23-24H,4-5,10-11,14-16,18H2,1-3H3,(H,31,36)
InChIKeyMJWBJEQRJSBGGP-UHFFFAOYSA-N
MW548.71 g/mol
LogP5.93
Rot. Bonds9

About N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide

N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide (PubChem CID 118465401) has the molecular formula C30H36N4O4S and a molecular weight of 548.71 g/mol. Its IUPAC name is N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide.

Molecular Properties

Compound NameN-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
PubChem CID118465401
Molecular FormulaC30H36N4O4S
Molecular Weight548.71 g/mol
Exact Mass548.25
IUPAC NameN-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
SMILESCOC1CCC(NC(=O)c2ccc(CN3CCCC3=O)c(Oc3ccc(-c4nnc(C(C)C)s4)cc3)c2)CC1
InChIInChI=1S/C30H36N4O4S/c1-19(2)29-32-33-30(39-29)20-8-12-25(13-9-20)38-26-17-21(6-7-22(26)18-34-16-4-5-27(34)35)28(36)31-23-10-14-24(37-3)15-11-23/h6-9,12-13,17,19,23-24H,4-5,10-11,14-16,18H2,1-3H3,(H,31,36)
InChIKeyMJWBJEQRJSBGGP-UHFFFAOYSA-N
XLogP5.93
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
CID 118454709
1-[[4-[5-[1-(2-hydroxycyclopentyl)piperidin-4-yl]-1,3,4-thiadiazol-2-yl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454582
methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 144948264
1-[[4-[4-(1-cyclopentylpiperidin-4-yl)-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454392
1-[[4-(6-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl)-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454233
4-[[(4R)-4-methyl-2-oxoimidazolidin-1-yl]methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
CID 144947959
N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 118465430
1-methyl-4-[3-[4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 118465680
1-[[4-[5-[(4,4-difluoropiperidin-1-yl)methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 154214303
3-[4-[5-(oxan-4-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123509027
1-[[4-[6-[[4-(dimethylamino)piperidin-1-yl]methyl]-2-pyridinyl]-2-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]phenyl]methyl]pyrrolidin-2-one
CID 118454444
3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-N-(1-methylpyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123598029

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
The IUPAC name of N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide (CID 118465401) is N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide.
What is the SMILES notation for N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
The canonical SMILES for N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide is COC1CCC(NC(=O)c2ccc(CN3CCCC3=O)c(Oc3ccc(-c4nnc(C(C)C)s4)cc3)c2)CC1.
What is the InChIKey of N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
The InChIKey is MJWBJEQRJSBGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N4O4S/c1-19(2)29-32-33-30(39-29)20-8-12-25(13-9-20)38-26-17-21(6-7-22(26)18-34-16-4-5-27(34)35)28(36)31-23-10-14-24(37-3)15-11-23/h6-9,12-13,17,19,23-24H,4-5,10-11,14-16,18H2,1-3H3,(H,31,36).
What are the key properties of N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide?
N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide has a molecular weight of 548.71 g/mol, XLogP of 5.93, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide is sourced from PubChem (CID 118465401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).